[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate

C38H34N2O5 — CID 21171447

IUPAC[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)CC(N3CCC(Cc4ccccc4)CC3)C2=O)cc1)c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C38H34N2O5/c41-35(29-12-15-33-30(22-29)21-28-8-4-5-9-32(28)33)24-45-38(44)27-10-13-31(14-11-27)40-36(42)23-34(37(40)43)39-18-16-26(17-19-39)20-25-6-2-1-3-7-25/h1-15,22,26,34H,16-21,23-24H2
InChIKeyYBLIXVKAJAUXFE-UHFFFAOYSA-N
MW598.70 g/mol
LogP5.88
Rot. Bonds8

About [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 21171447) has the molecular formula C38H34N2O5 and a molecular weight of 598.70 g/mol. Its IUPAC name is [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID21171447
Molecular FormulaC38H34N2O5
Molecular Weight598.70 g/mol
Exact Mass598.25
IUPAC Name[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)CC(N3CCC(Cc4ccccc4)CC3)C2=O)cc1)c1ccc2c(c1)Cc1ccccc1-2
InChIInChI=1S/C38H34N2O5/c41-35(29-12-15-33-30(22-29)21-28-8-4-5-9-32(28)33)24-45-38(44)27-10-13-31(14-11-27)40-36(42)23-34(37(40)43)39-18-16-26(17-19-39)20-25-6-2-1-3-7-25/h1-15,22,26,34H,16-21,23-24H2
InChIKeyYBLIXVKAJAUXFE-UHFFFAOYSA-N
XLogP5.88
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(3-ethoxypropylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167976
2-[4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]phenyl]acetic acid
CID 43861089
[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(4-benzylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21168223
[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21168836
phenacyl 4-[3-(4-ethylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22782364
3-(4-benzylpiperidin-1-yl)-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 2851208
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[3-(azepan-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23100373
[2-(2-chlorophenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099850
[2-(4-bromophenyl)-2-oxoethyl] 4-[3-(4-benzhydrylpiperazin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172724
[2-(2-methoxyphenyl)-2-oxoethyl] 4-[3-(4-carbamoylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099373
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170739
[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21172102

Frequently Asked Questions

What is the IUPAC name of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 21171447) is [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate is O=C(COC(=O)c1ccc(N2C(=O)CC(N3CCC(Cc4ccccc4)CC3)C2=O)cc1)c1ccc2c(c1)Cc1ccccc1-2.
What is the InChIKey of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is YBLIXVKAJAUXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N2O5/c41-35(29-12-15-33-30(22-29)21-28-8-4-5-9-32(28)33)24-45-38(44)27-10-13-31(14-11-27)40-36(42)23-34(37(40)43)39-18-16-26(17-19-39)20-25-6-2-1-3-7-25/h1-15,22,26,34H,16-21,23-24H2.
What are the key properties of [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 598.70 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(9H-fluoren-2-yl)-2-oxoethyl] 4-[3-(4-benzylpiperidin-1-yl)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 21171447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).